UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-1-isopropyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrrolidin-3-yl]methanamine [(3S)-1-isopropyl-3-[4-[(1R)-1-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 2.99 -97.95 4 4 2 39 284.492 5 ↓
Hi High (pH 8-9.5) 1.14 1.19 -41.34 3 4 1 37 283.484 5 ↓
Mid Mid (pH 6-8) 1.14 5.47 -185.26 5 4 3 40 285.5 5 ↓

Analogs

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Popular Name: [(3S)-1-isopropyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrrolidin-3-yl]methanamine [(3S)-1-isopropyl-3-[4-[(1S)-1-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 3.22 -97.85 4 4 2 39 284.492 5 ↓
Hi High (pH 8-9.5) 1.14 1.35 -43.37 3 4 1 37 283.484 5 ↓
Mid Mid (pH 6-8) 1.14 5.62 -186.06 5 4 3 40 285.5 5 ↓

Analogs

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Popular Name: [(3R)-1-isopropyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrrolidin-3-yl]methanamine [(3R)-1-isopropyl-3-[4-[(1R)-1-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 3.02 -98.87 4 4 2 39 284.492 5 ↓
Hi High (pH 8-9.5) 1.14 1.09 -42.88 3 4 1 37 283.484 5 ↓
Mid Mid (pH 6-8) 1.14 5.42 -185.35 5 4 3 40 285.5 5 ↓

Analogs

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Popular Name: [(3R)-1-isopropyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrrolidin-3-yl]methanamine [(3R)-1-isopropyl-3-[4-[(1S)-1-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 3.82 -97.58 4 4 2 39 284.492 5 ↓
Hi High (pH 8-9.5) 1.14 1.93 -43.87 3 4 1 37 283.484 5 ↓
Mid Mid (pH 6-8) 1.14 5.74 -185.25 5 4 3 40 285.5 5 ↓

Analogs

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Popular Name: tert-butyl 3-(1-piperazinyl)-1-pyrrolidinecarboxylate tert-butyl 3-(1-piperazinyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 3.03 -44.06 2 5 1 49 256.37 3 ↓
Hi High (pH 8-9.5) 0.82 1.68 -6.06 1 5 0 45 255.362 3 ↓

Analogs

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Popular Name: tert-butyl 3-(1-piperazinyl)-1-pyrrolidinecarboxylate tert-butyl 3-(1-piperazinyl)-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 3.11 -44.31 2 5 1 49 256.37 3 ↓
Hi High (pH 8-9.5) 0.82 1.73 -6.58 1 5 0 45 255.362 3 ↓

Analogs

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Popular Name: ethyl 4-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate ethyl 4-[1-(tert-butoxycarbonyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 5.07 -10.46 0 7 0 62 327.425 5 ↓
Lo Low (pH 4.5-6) 1.87 7.23 -50.42 1 7 1 64 328.433 5 ↓

Analogs

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Popular Name: ethyl 4-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate ethyl 4-[1-(tert-butoxycarbonyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 5.08 -11.26 0 7 0 62 327.425 5 ↓
Lo Low (pH 4.5-6) 1.87 7.21 -50.72 1 7 1 64 328.433 5 ↓

Analogs

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Popular Name: [(3S)-3-(4-isobutylpiperazin-1-yl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3S)-3-(4-isobutylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 3.33 -99.8 4 4 2 39 284.492 5 ↓
Hi High (pH 8-9.5) 1.05 1.37 -41.43 3 4 1 37 283.484 5 ↓
Mid Mid (pH 6-8) 1.05 5.9 -187.27 5 4 3 40 285.5 5 ↓

Analogs

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Popular Name: [(3R)-3-(4-isobutylpiperazin-1-yl)-1-isopropyl-pyrrolidin-3-yl]methanamine [(3R)-3-(4-isobutylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 4.16 -99.91 4 4 2 39 284.492 5 ↓
Hi High (pH 8-9.5) 1.05 2.18 -43.73 3 4 1 37 283.484 5 ↓
Mid Mid (pH 6-8) 1.05 6.08 -187.35 5 4 3 40 285.5 5 ↓

Analogs

45660317
45660317
45660320
45660320

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Popular Name: (3S,4S)-1-(2,2-dimethylpent-4-enyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (3S,4S)-1-(2,2-dimethylpent-4-en…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 4.38 -91.12 3 4 2 32 283.46 5 ↓
Mid Mid (pH 6-8) 1.54 2.01 -36.3 2 4 1 31 282.452 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.29 2.91 -90.02 3 6 2 59 273.377 5 ↓
Hi High (pH 8-9.5) -0.29 -1.87 -7.21 1 6 0 56 271.361 5 ↓
Mid Mid (pH 6-8) -0.29 0.52 -40.11 2 6 1 57 272.369 5 ↓

Parameters Provided:

ring.id = 391660
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 391660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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